4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine

C17H23Cl2N3O2 — CID 11501613

IUPAC4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine
SMILESCOCCN(C)CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H23Cl2N3O2/c1-21(10-12-23-2)8-3-4-11-24-17-7-9-22(20-17)14-5-6-15(18)16(19)13-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3
InChIKeyWXPMREWEDTUEDC-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.92
Rot. Bonds10

About 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine

4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine (PubChem CID 11501613) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine
PubChem CID11501613
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC Name4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine
SMILESCOCCN(C)CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H23Cl2N3O2/c1-21(10-12-23-2)8-3-4-11-24-17-7-9-22(20-17)14-5-6-15(18)16(19)13-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3
InChIKeyWXPMREWEDTUEDC-UHFFFAOYSA-N
XLogP3.92
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine (CID 11501613) is 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine is COCCN(C)CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The InChIKey is WXPMREWEDTUEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2/c1-21(10-12-23-2)8-3-4-11-24-17-7-9-22(20-17)14-5-6-15(18)16(19)13-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3.
What are the key properties of 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine?
4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine has a molecular weight of 372.30 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-(2-methoxyethyl)-N-methylbutan-1-amine is sourced from PubChem (CID 11501613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).